MMsINC Database Search


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MMsINC code: MMs01398630

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)COc2ncnc3scc(c23)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H16ClN3O2S/c1-13-5-7-14(8-6-13)17-11-28-21-19(17)20(23-12-24-21)27-10-18(26)25-16-4-2-3-15(22)9-16/h2-9,11-12H,10H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2301 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -8.54533	SlogP: 5.33762	Reactive groups: 0

Topological Properties
Globularity: 0.0458222	Sterimol/B1: 2.27657	Sterimol/B2: 2.93828	Sterimol/B3: 3.38198
Sterimol/B4: 10.1147	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 628.199	Positive charged surface: 333.752	Negative charged surface: 290.115	Volume: 363.75
Hydrophobic surface: 526.865	Hydrophilic surface: 101.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.